material

LiZr2Os

ID:

mp-865870

DOI:

10.17188/1311051


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.321 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.74 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <1 1 1> 0.000 226.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 349.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.006 218.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.009 123.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.010 349.2
Al (mp-134) <1 1 0> <1 1 0> 0.011 185.2
Au (mp-81) <1 0 0> <1 0 0> 0.011 87.3
C (mp-66) <1 0 0> <1 0 0> 0.020 218.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.025 349.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.032 75.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.037 75.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.037 61.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.038 43.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.040 61.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.042 218.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.043 226.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.043 185.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.048 305.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.048 305.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 185.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.053 75.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.053 61.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.054 43.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.062 218.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.065 43.7
Ag (mp-124) <1 0 0> <1 0 0> 0.066 87.3
AlN (mp-661) <0 0 1> <1 1 1> 0.068 75.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.077 43.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.080 302.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.082 226.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.083 185.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.083 305.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.095 226.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.096 185.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.100 305.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.105 185.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.106 185.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.108 247.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.111 218.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.112 247.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.114 174.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.125 174.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.126 349.2
BN (mp-984) <0 0 1> <1 1 0> 0.128 247.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.130 75.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.131 61.7
Cu (mp-30) <1 1 0> <1 0 0> 0.133 349.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.133 305.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.133 43.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.138 185.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
213 97 97 0 0 0
97 213 97 0 0 0
97 97 213 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
6.6 -2.1 -2.1 0 0 0
-2.1 6.6 -2.1 0 0 0
-2.1 -2.1 6.6 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Shear Modulus GV
50 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Zr_sv Os_pv
Final Energy/Atom
-7.8774 eV
Corrected Energy
-31.5095 eV
-31.5095 eV = -31.5095 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)